4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C65H70BClN14O8S4 — CID 157170442

About 4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 157170442) has the molecular formula C65H70BClN14O8S4 and a molecular weight of 1349.90 g/mol. Its IUPAC name is 4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

• Compound Name: 4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
• PubChem CID: 157170442
• Molecular Formula: C65H70BClN14O8S4
• Molecular Weight: 1349.90 g/mol
• Exact Mass: 1348.42
• IUPAC Name: 4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
• SMILES: C.CN1CCc2nc(Nc3cc(-c4ccnc(-n5ncc6c7c(sc6c5=O)CCCC7)c4C=O)cn(C)c3=O)sc2C1.CN1CCc2nc(Nc3cc(B4OC(C)(C)C(C)(C)O4)cn(C)c3=O)sc2C1.O=Cc1c(Cl)ccnc1-n1ncc2c3c(sc2c1=O)CCCC3
• InChI: InChI=1S/C29H27N7O3S2.C19H27BN4O3S.C16H12ClN3O2S.CH4/c1-34-10-8-21-24(14-34)41-29(32-21)33-22-11-16(13-35(2)27(22)38)17-7-9-30-26(20(17)15-37)36-28(39)25-19(12-31-36)18-5-3-4-6-23(18)40-25;1-18(2)19(3,4)27-20(26-18)12-9-14(16(25)24(6)10-12)22-17-21-13-7-8-23(5)11-15(13)28-17;17-12-5-6-18-15(11(12)8-21)20-16(22)14-10(7-19-20)9-3-1-2-4-13(9)23-14;/h7,9,11-13,15H,3-6,8,10,14H2,1-2H3,(H,32,33);9-10H,7-8,11H2,1-6H3,(H,21,22);5-8H,1-4H2;1H4
• InChIKey: ANKCOLWYHUPKIJ-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 248.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.90
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

The IUPAC name of 4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 157170442) is 4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

What is the SMILES notation for 4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

The canonical SMILES for 4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is C.CN1CCc2nc(Nc3cc(-c4ccnc(-n5ncc6c7c(sc6c5=O)CCCC7)c4C=O)cn(C)c3=O)sc2C1.CN1CCc2nc(Nc3cc(B4OC(C)(C)C(C)(C)O4)cn(C)c3=O)sc2C1.O=Cc1c(Cl)ccnc1-n1ncc2c3c(sc2c1=O)CCCC3.

What is the InChIKey of 4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

The InChIKey is ANKCOLWYHUPKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3S2.C19H27BN4O3S.C16H12ClN3O2S.CH4/c1-34-10-8-21-24(14-34)41-29(32-21)33-22-11-16(13-35(2)27(22)38)17-7-9-30-26(20(17)15-37)36-28(39)25-19(12-31-36)18-5-3-4-6-23(18)40-25;1-18(2)19(3,4)27-20(26-18)12-9-14(16(25)24(6)10-12)22-17-21-13-7-8-23(5)11-15(13)28-17;17-12-5-6-18-15(11(12)8-21)20-16(22)14-10(7-19-20)9-3-1-2-4-13(9)23-14;/h7,9,11-13,15H,3-6,8,10,14H2,1-2H3,(H,32,33);9-10H,7-8,11H2,1-6H3,(H,21,22);5-8H,1-4H2;1H4.

What are the key properties of 4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 1349.90 g/mol, XLogP of 9.78, 10 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;methane;4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 157170442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).